ChemSpider 2D Image | N-(5-Cyclohexyl-1,4,5,6-tetrahydro-1,3,5-triazin-2-yl)-4-methylbenzenesulfonamide | C16H24N4O2S

N-(5-Cyclohexyl-1,4,5,6-tetrahydro-1,3,5-triazin-2-yl)-4-methylbenzenesulfonamide

  • Molecular FormulaC16H24N4O2S
  • Average mass336.452 Da
  • Monoisotopic mass336.161987 Da
  • ChemSpider ID2488370

More details:






Validated by Experts, Validated by Users, Non-Validated, Removed by Users

Benzenesulfonamide, N-(5-cyclohexyl-1,4,5,6-tetrahydro-1,3,5-triazin-2-yl)-4-methyl- [ACD/Index Name]
N-(5-Cyclohexyl-1,4,5,6-tetrahydro-1,3,5-triazin-2-yl)-4-methylbenzenesulfonamide [ACD/IUPAC Name]
N-(5-Cyclohexyl-1,4,5,6-tétrahydro-1,3,5-triazin-2-yl)-4-méthylbenzènesulfonamide [French] [ACD/IUPAC Name]
N-(5-Cyclohexyl-1,4,5,6-tetrahydro-1,3,5-triazin-2-yl)-4-methylbenzolsulfonamid [German] [ACD/IUPAC Name]
(3-cyclohexyl(1,2-dihydro-4H-1,3,5-triazin-6-yl))[(4-methylphenyl)sulfonyl]amine
442573-21-9 [RN]
benzenesulfonamide, N-(5-cyclohexyltetrahydro-1,3,5-triazin-2(1H)-ylidene)-4-methyl-
N-(3-cyclohexyl-2,4-dihydro-1H-1,3,5-triazin-6-yl)-4-methylbenzenesulfonamide
N-(5-cyclohexyl-1,3,5-triazinan-2-ylidene)-4-methylbenzenesulfonamide
N-(5-Cyclohexyl-1,4,5,6-tetrahydro-[1,3,5]triazin-2-yl)-4-methyl-benzenesulfonamide

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

EU-0079757 [DBID]
MLS000043014 [DBID]
SMR000019441 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

    Density: 1.4±0.1 g/cm3
    Boiling Point: 484.7±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 75.0±3.0 kJ/mol
    Flash Point: 246.9±31.5 °C
    Index of Refraction: 1.655
    Molar Refractivity: 91.3±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 2
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 1.98
    ACD/LogD (pH 5.5): 1.65
    ACD/BCF (pH 5.5): 8.89
    ACD/KOC (pH 5.5): 136.73
    ACD/LogD (pH 7.4): 1.94
    ACD/BCF (pH 7.4): 17.45
    ACD/KOC (pH 7.4): 268.37
    Polar Surface Area: 82 Å2
    Polarizability: 36.2±0.5 10-24cm3
    Surface Tension: 53.9±7.0 dyne/cm
    Molar Volume: 249.0±7.0 cm3

    Predicted data is generated using the US Environmental Protection Agency�s EPISuite™

                            
     Log Octanol-Water Partition Coef (SRC):
        Log Kow (KOWWIN v1.67 estimate) =  1.31
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  551.59  (Adapted Stein & Brown method)
        Melting Pt (deg C):  236.70  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  6.88E-012  (Modified Grain method)
        Subcooled liquid VP: 1.33E-009 mm Hg (25 deg C, Mod-Grain method)
    
     Water Solubility Estimate from Log Kow (WSKOW v1.41):
        Water Solubility at 25 deg C (mg/L):  570.5
           log Kow used: 1.31 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  14822 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Aliphatic Amines
           Triazines
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   4.56E-010  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  5.339E-015 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  1.31  (KowWin est)
      Log Kaw used:  -7.729  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  9.039
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.4368
       Biowin2 (Non-Linear Model)     :   0.0318
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.1260  (months      )
       Biowin4 (Primary Survey Model) :   3.0058  (weeks       )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :  -0.1488
       Biowin6 (MITI Non-Linear Model):   0.0033
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -1.7929
     Ready Biodegradability Prediction:   NO
    
    Hydrocarbon Biodegradation (BioHCwin v1.01):
        Structure incompatible with current estimation method!
    
     Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
      Vapor pressure (liquid/subcooled):  1.77E-007 Pa (1.33E-009 mm Hg)
      Log Koa (Koawin est  ): 9.039
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  16.9 
           Octanol/air (Koa) model:  0.000269 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.998 
           Mackay model           :  0.999 
           Octanol/air (Koa) model:  0.021 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant = 254.0531 E-12 cm3/molecule-sec
          Half-Life =     0.042 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     0.505 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  1.421E+004
          Log Koc:  4.153 
    
     Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
        Rate constants can NOT be estimated for this structure!
    
     Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
       Log BCF from regression-based method = 0.307 (BCF = 2.03)
           log Kow used: 1.31 (estimated)
    
     Volatilization from Water:
        Henry LC:  4.56E-010 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 2.355E+006  hours   (9.813E+004 days)
        Half-Life from Model Lake : 2.569E+007  hours   (1.071E+006 days)
    
     Removal In Wastewater Treatment:
        Total removal:               1.93  percent
        Total biodegradation:        0.09  percent
        Total sludge adsorption:     1.84  percent
        Total to Air:                0.00  percent
          (using 10000 hr Bio P,A,S)
    
     Level III Fugacity Model:
               Mass Amount    Half-Life    Emissions
                (percent)        (hr)       (kg/hr)
       Air       0.0534          1.01         1000       
       Water     44.9            1.44e+003    1000       
       Soil      54.9            2.88e+003    1000       
       Sediment  0.105           1.3e+004     0          
         Persistence Time: 855 hr
    
    
    
    
                        

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